CID 543695

Aziridine, compd with 2,4,5-trichlorophenyl acrylate

Structural Information

Molecular Formula

C₉H₅Cl₃O₂

SMILES

C=CC(=O)OC1=CC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C9H5Cl3O2/c1-2-9(13)14-8-4-6(11)5(10)3-7(8)12/h2-4H,1H2

InChIKey

WPRNUAVQZCFEOA-UHFFFAOYSA-N

Compound name

(2,4,5-trichlorophenyl) prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 249.93552 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.942796	143.4
[M+Na]+	272.924738	154.9
[M-H]-	248.928244	146.1
[M+NH4]+	267.969343	162.4
[M+K]+	288.898678	149.0
[M+H-H2O]+	232.932780	140.8
[M+HCOO]-	294.933721	152.7
[M+CH3COO]-	308.949371	191.2
[M+Na-2H]-	270.910186	146.2
[M]+	249.93497142	148.2
[M]-	249.93606858	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe